N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-ethylamino]-1-oxopropan-2-yl]-4-fluorobenzamide

C30H34FN5O4 — CID 167446437

About N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-ethylamino]-1-oxopropan-2-yl]-4-fluorobenzamide

N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-ethylamino]-1-oxopropan-2-yl]-4-fluorobenzamide (PubChem CID 167446437) has the molecular formula C30H34FN5O4 and a molecular weight of 547.63 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-ethylamino]-1-oxopropan-2-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-ethylamino]-1-oxopropan-2-yl]-4-fluorobenzamide
• PubChem CID: 167446437
• Molecular Formula: C30H34FN5O4
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.26
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-ethylamino]-1-oxopropan-2-yl]-4-fluorobenzamide
• SMILES: CCN(C(=O)[C@H](C)NC(=O)c1ccc(F)cc1)[C@@H](CC(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C30H34FN5O4/c1-5-35(27(38)19(4)33-26(37)20-10-12-21(31)13-11-20)25(14-18(2)3)28(39)36-17-30(15-22(36)16-32)23-8-6-7-9-24(23)34-29(30)40/h6-13,18-19,22,25H,5,14-15,17H2,1-4H3,(H,33,37)(H,34,40)/t19-,22-,25-,30-/m0/s1
• InChIKey: OTTMXZWYCGRPBH-PVFBMFRUSA-N
• XLogP: 3.22
• TPSA: 122.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-ethylamino]-1-oxopropan-2-yl]-4-fluorobenzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-ethylamino]-1-oxopropan-2-yl]-4-fluorobenzamide (CID 167446437) is N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-ethylamino]-1-oxopropan-2-yl]-4-fluorobenzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-ethylamino]-1-oxopropan-2-yl]-4-fluorobenzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-ethylamino]-1-oxopropan-2-yl]-4-fluorobenzamide is CCN(C(=O)[C@H](C)NC(=O)c1ccc(F)cc1)[C@@H](CC(C)C)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-ethylamino]-1-oxopropan-2-yl]-4-fluorobenzamide?

The InChIKey is OTTMXZWYCGRPBH-PVFBMFRUSA-N. The full InChI is InChI=1S/C30H34FN5O4/c1-5-35(27(38)19(4)33-26(37)20-10-12-21(31)13-11-20)25(14-18(2)3)28(39)36-17-30(15-22(36)16-32)23-8-6-7-9-24(23)34-29(30)40/h6-13,18-19,22,25H,5,14-15,17H2,1-4H3,(H,33,37)(H,34,40)/t19-,22-,25-,30-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-ethylamino]-1-oxopropan-2-yl]-4-fluorobenzamide?

N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-ethylamino]-1-oxopropan-2-yl]-4-fluorobenzamide has a molecular weight of 547.63 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-ethylamino]-1-oxopropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 167446437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).